sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate

C12H4F11NaO4S — CID 90473768

IUPACsodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(O/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C12H5F11O4S.Na/c13-7(9(15,16)10(17,18)11(19,20)12(21,22)23)8(14)27-5-1-3-6(4-2-5)28(24,25)26;/h1-4H,(H,24,25,26);/q;+1/p-1/b8-7-;
InChIKeyNGRPXRLJJPIWEW-CFYXSCKTSA-M
MW476.20 g/mol
LogP1.55
Rot. Bonds6

About sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate

sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate (PubChem CID 90473768) has the molecular formula C12H4F11NaO4S and a molecular weight of 476.20 g/mol. Its IUPAC name is sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate
PubChem CID90473768
Molecular FormulaC12H4F11NaO4S
Molecular Weight476.20 g/mol
Exact Mass475.96
IUPAC Namesodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(O/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C12H5F11O4S.Na/c13-7(9(15,16)10(17,18)11(19,20)12(21,22)23)8(14)27-5-1-3-6(4-2-5)28(24,25)26;/h1-4H,(H,24,25,26);/q;+1/p-1/b8-7-;
InChIKeyNGRPXRLJJPIWEW-CFYXSCKTSA-M
XLogP1.55
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.20
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy]benzenesulfonate
CID 101328611
4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzenesulfonic acid
CID 165364616
sodium 4-[(E)-1,1,2,2,3,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-3-enoxy]benzenesulfonate
CID 101328615
CID 162322327
CID 162322327
sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate
CID 175006456
sodium [4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methyl-hydroxyphosphinate
CID 138394917
1-ethenyl-4-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzene
CID 88657051
3-[[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]sulfonylamino]propyl-trimethylazanium iodide
CID 138394923
2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid
CID 56622537
potassium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate
CID 164512281
3-methyl-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
CID 139811392
3-methoxy-5-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzoic acid
CID 139811395

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate?
The IUPAC name of sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate (CID 90473768) is sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate.
What is the SMILES notation for sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate?
The canonical SMILES for sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate is O=S(=O)([O-])c1ccc(O/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate?
The InChIKey is NGRPXRLJJPIWEW-CFYXSCKTSA-M. The full InChI is InChI=1S/C12H5F11O4S.Na/c13-7(9(15,16)10(17,18)11(19,20)12(21,22)23)8(14)27-5-1-3-6(4-2-5)28(24,25)26;/h1-4H,(H,24,25,26);/q;+1/p-1/b8-7-;.
What are the key properties of sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate?
sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate has a molecular weight of 476.20 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy]benzenesulfonate is sourced from PubChem (CID 90473768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).